Synthesis of a New Dinuclear Cu(I) Complex with Triazine Ligand and diphenylphosphine methane: X-ray Structure, Optical properties, DFT calculations and application in DSSC

Carlos A. Peñuelas; José J. Campos-Gaxiola; Rody Soto-Rojo; Adriana Cruz-Enríquez; Edgar A. Reynoso-Soto; Valentín Miranda-Soto; Juventino J. García; Marcos Flores Alamo; Jesús Baldenebro-López; Daniel Glossman Mitnik

doi:10.20944/preprints202309.0204.v1

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preprints.org > chemistry and materials science > applied chemistry > doi: 10.20944/preprints202309.0204.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Synthesis of a New Dinuclear Cu(I) Complex with Triazine Ligand and diphenylphosphine methane: X-ray Structure, Optical properties, DFT calculations and application in DSSC

Carlos A. Peñuelas

José J. Campos-Gaxiola

^* ,

Rody Soto-Rojo

Adriana Cruz-Enríquez

Edgar A. Reynoso-Soto

Valentín Miranda-Soto

Juventino J. García

Marcos Flores Alamo

Jesús Baldenebro-López

Daniel Glossman Mitnik

Version 1 : Received: 1 September 2023 / Approved: 4 September 2023 / Online: 4 September 2023 (14:59:22 CEST)

A peer-reviewed article of this Preprint also exists.

Peñuelas, C.A.; Campos-Gaxiola, J.J.; Soto-Rojo, R.; Cruz-Enríquez, A.; Reynoso-Soto, E.A.; Miranda-Soto, V.; García, J.J.; Flores-Álamo, M.; Baldenebro-López, J.; Glossman-Mitnik, D. Synthesis of a New Dinuclear Cu(I) Complex with a Triazine Ligand and Diphenylphosphine Methane: X-ray Structure, Optical Properties, DFT Calculations, and Application in DSSCs. Inorganics 2023, 11, 379. Peñuelas, C.A.; Campos-Gaxiola, J.J.; Soto-Rojo, R.; Cruz-Enríquez, A.; Reynoso-Soto, E.A.; Miranda-Soto, V.; García, J.J.; Flores-Álamo, M.; Baldenebro-López, J.; Glossman-Mitnik, D. Synthesis of a New Dinuclear Cu(I) Complex with a Triazine Ligand and Diphenylphosphine Methane: X-ray Structure, Optical Properties, DFT Calculations, and Application in DSSCs. Inorganics 2023, 11, 379.

Abstract

A new copper(I) complex, [Cu2(L)2dppm](PF6)2 (1) [L = 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine and dppm: Bis(diphenylphosphino)methane] was prepared and characterized by IR, 1H-NMR, 31P-NMR spectroscopy, elemental and thermogravimetric analysis, and single-crystal X-ray diffraction technique. Complex 1 is a dinuclear compound, showing that L and dppm act as tridentate and bidentate chelating ligands, respectively. The two Cu(I) atoms exhibit a distorted tetrahedral coordination sphere embedded in N3P environments. The supramolecular interactions in the solid-state structure are characterized by C−H···N, C−H···F, C-H···π and π···π intermolecular interactions that were analyzed by inspection of the Hirshfeld surface and fingerprint plots. Additionally, the complex was studied experimentally in solution by UV–Vis spectroscopy and cyclic voltammetry; also, theoretical studies with Time-Dependent Density Functional Theory (TD-DFT) were performed. Moreover, the optical and electrochemical properties have been studied, focusing on the band gap. Compound 1 has been used as a co-sensitizer in a dye-sensitized solar cell, showing good activity.

Keywords

copper (I); triazine, phosphine, crystal structure, theoretical calculations, co-sensitized.

Subject

Chemistry and Materials Science, Applied Chemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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